2UV6

Crystal Structure of a CBS domain pair from the regulatory gamma1 subunit of human AMPK in complex with AMP


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
18pH 8.00
Crystal Properties
Matthews coefficientSolvent content
1.8533.14

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 66.092α = 90
b = 43.775β = 119.04
c = 55.786γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATERIGAKU IMAGE PLATE2005-08-16MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODE

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)Net I Over Average Sigma (I)RedundancyNumber Reflections (All)Number Reflections (Observed)Observed Criterion Sigma (F)Observed Criterion Sigma (I)B (Isotropic) From Wilson Plot
1234.8997.90.097.93.579542

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONOTHERTHROUGHOUT234.898864479980.1760.1720.247RANDOM17.04
Temperature Factor Modeling
Anisotropic B[1][1]Anisotropic B[1][2]Anisotropic B[1][3]Anisotropic B[2][2]Anisotropic B[2][3]Anisotropic B[3][3]
-0.320.190.340.16
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.647
r_dihedral_angle_4_deg19.819
r_dihedral_angle_3_deg14.782
r_dihedral_angle_1_deg5.588
r_angle_refined_deg1.316
r_angle_other_deg0.956
r_xyhbond_nbd_refined0.276
r_nbd_refined0.222
r_nbd_other0.185
r_nbtor_refined0.169
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.647
r_dihedral_angle_4_deg19.819
r_dihedral_angle_3_deg14.782
r_dihedral_angle_1_deg5.588
r_angle_refined_deg1.316
r_angle_other_deg0.956
r_xyhbond_nbd_refined0.276
r_nbd_refined0.222
r_nbd_other0.185
r_nbtor_refined0.169
r_symmetry_vdw_other0.168
r_symmetry_hbond_refined0.167
r_symmetry_vdw_refined0.154
r_scangle_it0.138
r_mcangle_it0.118
r_scbond_it0.107
r_mcbond_it0.096
r_nbtor_other0.082
r_chiral_restr0.071
r_bond_refined_d0.013
r_gen_planes_refined0.005
r_bond_other_d0.001
r_gen_planes_other0.001
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1137
Nucleic Acid Atoms
Solvent Atoms199
Heterogen Atoms23

Software

Software
Software NamePurpose
REFMACrefinement
d*TREKdata reduction
d*TREKdata scaling